4U3B

LpxC from A.Aaeolicus in complex with the MMP inhibitor 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]tetrahydropyran-4-carbohydroxamic acid - compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	110
Detector technology	PIXEL
Collection date	2012-08-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	65.929, 65.929, 133.556
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.800 - 1.340
R-factor	0.164
Rwork	0.163
R-free	0.18410
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	133.000	1.420
High resolution limit [Å]	1.340	1.340
Rmerge	0.047	0.440
Number of reflections	71559
<I/σ(I)>	23.5
Completeness [%]	98.2	89.4
Redundancy	7.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	291	Protein buffer: 25 mM Tris-HCl, pH 8.0, 0.15 M NaCl, 0.1 mM ZnSO4, 5% glycerol. Well solution: 15% PEG 550 MME, 15% PEG 20K, 50 mM Imidazole and 50 mM MES (Morpheus buffer 1), pH 6.5, 2% 1,6-Hexanediol; 2% 1-Butanol 1,2-Propanediol (racemic); 2% 2-Propanol; 2% 1,4-Butanediol; 2% 1,3-Propanediol